rac-(1-(methylsulfonyl)piperidin-4-yl)(4-(4-(trifluoromethyl)phenylamino)pyrimidin-5-yl)methanol

ID: ALA4091167

Chembl Id: CHEMBL4091167

PubChem CID: 137642385

Max Phase: Preclinical

Molecular Formula: C18H21F3N4O3S

Molecular Weight: 430.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C18H21F3N4O3S/c1-29(27,28)25-8-6-12(7-9-25)16(26)15-10-22-11-23-17(15)24-14-4-2-13(3-5-14)18(19,20)21/h2-5,10-12,16,26H,6-9H2,1H3,(H,22,23,24)

Standard InChI Key:  WCOMYJCAEUEHRN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4091167

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Associated Targets(Human)

CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cyp11b2 Cytochrome P450 11B2, mitochondrial (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 430.45Molecular Weight (Monoisotopic): 430.1286AlogP: 2.94#Rotatable Bonds: 5
Polar Surface Area: 95.42Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 13.65CX Basic pKa: 4.18CX LogP: 1.46CX LogD: 1.46
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.76Np Likeness Score: -1.44

References

1. Meguro M, Miyauchi S, Kanao Y, Naito S, Suzuki K, Inoue S, Yamada K, Homma T, Chiba K, Nara F, Furuzono S..  (2017)  4-Anilino-pyrimidine, novel aldosterone synthase (CYP11B2) inhibitors bearing pyrimidine structures.,  27  (9): [PMID:28359792] [10.1016/j.bmcl.2017.03.034]

Source